8-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 772664
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)cc(n2nccc2)ccc1Cl
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C17H18ClN5O2/c18-14-3-2-12(23-6-1-4-20-23)10-13(14)17(25)22-9-8-21-7-5-19-16(24)15(21)11-22/h1-4,6,10,15H,5,7-9,11H2,(H,19,24)
• InChIKey: PCJAYOBHHVZZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-chloro-5-(pyrazol-1-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6906385
• LogD (pH = 7.4): 0.7426618
• Log P: 0.7433691
• Molar Refractivity: 94.7262 cm^3
• Polarizability: 36.319862 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.53
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2